2-chloro-4-[1-(2-fluoroethyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile

C17H17ClFN3O2 — CID 71736806

IUPAC2-chloro-4-[1-(2-fluoroethyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N(CCF)C3(CCCC3)C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C17H17ClFN3O2/c1-11-13(5-4-12(10-20)14(11)18)22-15(23)17(6-2-3-7-17)21(9-8-19)16(22)24/h4-5H,2-3,6-9H2,1H3
InChIKeyHDFRHJZSRDTGQN-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.57
Rot. Bonds3

About 2-chloro-4-[1-(2-fluoroethyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile

2-chloro-4-[1-(2-fluoroethyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile (PubChem CID 71736806) has the molecular formula C17H17ClFN3O2 and a molecular weight of 349.79 g/mol. Its IUPAC name is 2-chloro-4-[1-(2-fluoroethyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-(2-fluoroethyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
PubChem CID71736806
Molecular FormulaC17H17ClFN3O2
Molecular Weight349.79 g/mol
Exact Mass349.10
IUPAC Name2-chloro-4-[1-(2-fluoroethyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N(CCF)C3(CCCC3)C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C17H17ClFN3O2/c1-11-13(5-4-12(10-20)14(11)18)22-15(23)17(6-2-3-7-17)21(9-8-19)16(22)24/h4-5H,2-3,6-9H2,1H3
InChIKeyHDFRHJZSRDTGQN-UHFFFAOYSA-N
XLogP3.57
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 2-chloro-4-[1-(2-fluoroethyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(2-fluoroethyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[1-(2-fluoroethyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile (CID 71736806) is 2-chloro-4-[1-(2-fluoroethyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[1-(2-fluoroethyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[1-(2-fluoroethyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)N(CCF)C3(CCCC3)C2=O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[1-(2-fluoroethyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?
The InChIKey is HDFRHJZSRDTGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2/c1-11-13(5-4-12(10-20)14(11)18)22-15(23)17(6-2-3-7-17)21(9-8-19)16(22)24/h4-5H,2-3,6-9H2,1H3.
What are the key properties of 2-chloro-4-[1-(2-fluoroethyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?
2-chloro-4-[1-(2-fluoroethyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile has a molecular weight of 349.79 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(2-fluoroethyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile is sourced from PubChem (CID 71736806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).